Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O O C C C C C C C C C C C C C C C H H H H H H H H H H H H 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-1.4121,.1897,1.7217;-4.0594,-.4508,2.6797;3.5853,1.6904,-1.6779;1.1396,-1.6707,.5274;2.1177,-.8378,2.8716;4.6465,2.437,.6569;.3512,-.6021,-1.9167;.1248,1.615,-1.8329;-2.6939,-.6815,-2.3586;-1.8044,.2719,-1.5723;-2.3108,-1.017,-.9593;-2.147,-1.5172,-3.4897;-4.0872,-.1636,-2.6221;-3.2694,-.9606,.166;-.3679,.5099,-1.7952;-2.9574,-.4753,1.359;1.77,-.4852,-1.9595;2.3292,-.0132,-.6461;3.2231,1.0415,-.5707;1.981,-.6377,.543;2.4939,-.2158,1.7542;3.7638,1.4386,.6388;3.3987,.8226,1.8155;-2.3085,1.1768,-1.2524;-1.5665,-1.802,-.8591;-2.8676,-2.2967,-3.7427;-1.9934,-.9109,-4.3838;-1.2092,-2.0114,-3.2489;-4.7857,-.994,-2.7393;-4.4563,.4729,-1.8175;-4.1099,.4208,-3.5431;-4.2645,-1.3677,.0259;2.082,.1594,-2.7799;2.1281,-1.4897,-2.1788;3.8125,1.1432,2.7627; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1263 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 903 ENuc 2366.4179504055 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.306e-05 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.284 sec Total time needed 0.676 sec 17 17 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-1.4121,.1897,1.7217;-4.0594,-.4508,2.6797;3.5853,1.6904,-1.6779;1.1396,-1.6707,.5274;2.1177,-.8378,2.8716;4.6465,2.437,.6569;.3512,-.6021,-1.9167;.1248,1.615,-1.8329;-2.6939,-.6815,-2.3586;-1.8044,.2719,-1.5723;-2.3108,-1.017,-.9593;-2.147,-1.5172,-3.4897;-4.0872,-.1636,-2.6221;-3.2694,-.9606,.166;-.3679,.5099,-1.7952;-2.9574,-.4753,1.359;1.77,-.4852,-1.9595;2.3292,-.0132,-.6461;3.2231,1.0415,-.5707;1.981,-.6377,.543;2.4939,-.2158,1.7542;3.7638,1.4386,.6388;3.3987,.8226,1.8155;-2.3085,1.1768,-1.2524;-1.5665,-1.802,-.8591;-2.8676,-2.2967,-3.7427;-1.9934,-.9109,-4.3838;-1.2092,-2.0114,-3.2489;-4.7857,-.994,-2.7393;-4.4563,.4729,-1.8175;-4.1099,.4208,-3.5431;-4.2645,-1.3677,.0259;2.082,.1594,-2.7799;2.1281,-1.4897,-2.1788;3.8125,1.1432,2.7627; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 359.0589127999998 AuxInfo=1/0/N:12,13,14,23,17,18,11,21,22,16,10,20,19,15,9,1,2,5,6,4,3,8,7/E:(1,2)(8,9)(12,13)(16,17)(18,19)(20,21)/CRV:3.3,4.3,6.3,8.3,9.3,10.3,12.3,13.3,14.3,22.1/rA:35nClClFFFFOO1CCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s11;s7s8s10;s1s2s14;s7;s17;s3s18;s4s18;s5s20;s6s19;s21s22;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s17;s23;/rC:-1.4121,.1897,1.7217;-4.0594,-.4508,2.6797;3.5853,1.6904,-1.6779;1.1396,-1.6707,.5274;2.1177,-.8378,2.8716;4.6465,2.437,.6569;.3512,-.6021,-1.9167;.1248,1.615,-1.8329;-2.6939,-.6815,-2.3586;-1.8044,.2719,-1.5723;-2.3108,-1.017,-.9593;-2.147,-1.5172,-3.4897;-4.0872,-.1636,-2.6221;-3.2694,-.9606,.166;-.3679,.5099,-1.7952;-2.9574,-.4753,1.359;1.77,-.4852,-1.9595;2.3292,-.0132,-.6461;3.2231,1.0415,-.5707;1.981,-.6377,.543;2.4939,-.2158,1.7542;3.7638,1.4386,.6388;3.3987,.8226,1.8155;-2.3085,1.1768,-1.2524;-1.5665,-1.802,-.8591;-2.8676,-2.2967,-3.7427;-1.9934,-.9109,-4.3838;-1.2092,-2.0114,-3.2489;-4.7857,-.994,-2.7393;-4.4563,.4729,-1.8175;-4.1099,.4208,-3.5431;-4.2645,-1.3677,.0259;2.082,.1594,-2.7799;2.1281,-1.4897,-2.1788;3.8125,1.1432,2.7627; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O C H 2.3800 1.7300 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2053 GEPOL Volume 2395.6261 GEPOL Surface-area 1280.8852 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2049.15133933 2366.41795041 -4415.56928974 -7529.87339392 3114.30410418 -0.02648497 -4092.71724372 2043.56590438 2.00273318 94.000049524139 94.000049524139 188.000099048279 -143.170660097220 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.6705 -2765.6526 -675.3546 -675.3384 -675.3072 -675.2950 -524.9039 -523.2200 -283.5414 -282.8195 -282.6275 -282.6140 -282.5995 -282.5962 -281.6766 -280.8546 -280.4731 -280.4677 -280.2979 -280.2428 -280.1562 -279.2381 -279.1979 -260.9387 -260.9207 -199.7785 -199.7635 -199.5379 -199.5261 -199.5145 -199.5104 -37.4665 -37.4472 -37.0535 -37.0423 -33.8809 -31.2606 -28.4620 -27.7547 -27.5232 -26.0276 -25.2471 -24.1667 -24.0359 -23.5842 -22.7743 -21.8852 -21.3076 -20.8095 -20.5499 -19.2348 -18.8675 -18.8411 -18.5637 -17.9994 -17.7231 -17.5492 -17.1349 -16.9089 -16.7066 -16.5025 -16.3086 -16.1652 -16.0231 -15.8236 -15.6878 -15.6824 -15.6289 -15.0188 -14.9285 -14.7437 -14.4741 -14.1740 -14.1042 -14.0252 -13.6437 -13.4048 -13.2353 -13.1953 -12.8971 -12.8052 -12.5916 -12.5297 -12.0825 -11.8548 -11.7365 -11.3715 -11.3121 -11.1037 -10.5933 -10.0657 -9.6696 -9.1869 -9.1689 1.0444 1.4687 1.8580 2.1732 2.4224 2.8749 3.3082 3.6876 4.0534 4.2108 4.3868 4.5830 4.6554 4.8484 4.9569 5.0331 5.2807 5.3590 5.5072 5.8056 6.0476 6.0972 6.4311 6.5556 6.6247 6.7542 6.8938 6.9320 7.0694 7.3321 7.5025 7.6047 7.7316 7.8648 8.0213 8.1473 8.2717 8.4680 8.6291 8.7318 8.8568 8.9825 9.2211 9.4019 9.4694 9.5507 9.7362 9.7538 9.9469 10.1220 10.2248 10.3742 10.5297 10.6660 10.7796 10.9321 10.9967 11.1447 11.3016 11.4740 11.5599 11.6012 11.6839 11.7871 12.0108 12.1305 12.1813 12.3121 12.4919 12.6094 12.7854 12.8460 12.9251 13.0751 13.2263 13.3198 13.4733 13.5753 13.6716 13.8100 13.9183 13.9925 14.1871 14.3649 14.3900 14.5127 14.6091 14.7013 14.8370 14.9606 15.1068 15.1372 15.2312 15.3461 15.4849 15.5535 15.6636 15.8561 15.9555 16.0986 16.1743 16.3324 16.5724 16.6133 16.6759 16.8197 17.0055 17.1748 17.2421 17.3658 17.9389 18.0102 18.0757 18.1878 18.3471 18.6533 18.9995 19.0740 19.4486 19.8410 20.0132 20.0736 20.0844 20.2984 20.4316 20.5594 20.8397 20.8666 20.9900 21.1810 21.3520 21.4700 21.6086 21.6901 22.0155 22.2893 22.4845 22.5547 22.8074 23.2990 23.3073 23.5369 23.6804 23.7014 24.0325 24.0953 24.5435 24.6495 24.7973 24.8490 25.1291 25.3544 25.5458 25.6231 25.8372 26.1094 26.3312 26.6268 26.8615 27.0569 27.0714 27.2862 27.5018 27.6332 27.7147 27.9987 28.0409 28.3103 28.4039 28.6083 28.8248 28.9636 29.0553 29.4205 29.4669 29.7111 29.8887 29.9722 30.0808 30.2300 30.3362 30.7006 30.7407 31.0068 31.0542 31.3690 31.5620 31.7935 31.9760 32.0259 32.1952 32.3965 32.5410 32.8247 32.8858 33.0886 33.4258 33.5912 33.7885 33.8851 33.9719 34.1613 34.3838 34.6673 34.7881 34.9774 35.3406 35.3862 35.7495 35.8277 36.0584 36.1494 36.8264 36.8607 36.8943 37.0619 37.5203 37.6600 37.7876 37.9636 38.2345 38.3333 38.3640 38.9256 39.1271 39.3089 39.4480 39.8338 39.9146 40.0215 40.2137 40.4747 40.6685 40.8181 41.2367 41.4051 41.6908 41.7492 42.0592 42.2503 42.3239 42.7440 42.8590 42.9264 43.1878 43.2800 43.3078 43.4789 43.6386 43.8904 44.2346 44.3732 44.5025 44.7123 44.8137 44.8529 45.1155 45.1960 45.4632 45.6856 46.0572 46.1596 46.7883 46.9811 47.1637 47.1888 47.3118 47.5318 47.8817 47.9971 48.2357 48.8789 48.9638 49.2185 49.6543 49.9777 50.3203 50.4591 50.7094 50.8769 50.9815 51.1194 51.2990 51.3925 51.6580 51.9239 52.0973 52.1194 52.2534 52.5132 52.7919 53.1050 53.3088 53.8283 53.9244 54.0293 54.3570 54.5501 54.8714 55.2195 55.3595 55.8942 56.0754 56.3345 56.5901 56.7746 56.8152 57.0584 57.4307 57.5074 58.0006 58.1238 58.2814 58.5172 58.6857 59.1441 59.1884 59.3262 59.4690 59.6359 59.8367 60.0096 60.2398 60.3443 60.5967 61.0495 61.3995 61.6428 61.9118 62.0826 62.1076 62.4207 62.4908 62.6352 62.7679 62.9766 63.1860 63.3536 63.5634 63.6859 63.7891 63.9582 64.2915 64.3695 64.6979 64.8319 65.1344 65.7112 65.9773 66.2700 66.9032 67.0643 67.2796 67.6200 67.6341 67.9049 68.3826 68.5960 68.8841 69.0937 69.4962 69.7674 69.8745 70.1574 70.3140 71.0584 71.2407 71.4362 71.6004 71.8608 71.9653 72.1907 72.5891 72.8363 73.1342 73.2535 73.5869 73.7904 74.1546 74.6293 74.8294 75.0673 75.5937 75.8643 76.1277 76.2799 76.5611 76.9774 77.2041 77.4063 77.5644 77.6429 78.1665 78.2920 78.5387 78.5867 79.0343 79.1448 79.3213 79.6603 79.8342 79.9177 80.0298 80.2343 80.4571 80.7107 80.7909 81.1212 81.1223 81.3414 81.5342 81.5679 81.6911 81.7242 81.9905 82.1450 82.2751 82.3483 82.5511 82.8422 82.9262 83.0272 83.1233 83.3643 83.6422 83.7228 83.9519 84.1750 84.4583 84.8029 85.0259 85.1405 85.3363 85.4136 85.5403 85.6415 86.0516 86.2940 86.3941 86.4818 86.6391 86.8854 87.1587 87.4259 87.4837 87.7931 87.8853 87.9734 88.3795 88.6842 88.8619 89.0245 89.0472 89.1402 89.3644 89.4416 89.6799 89.9807 90.2322 90.3324 90.3974 90.9078 91.0372 91.2417 91.4914 91.5530 91.6789 91.7516 91.9272 92.1240 92.3948 92.6116 92.8959 93.0930 93.2004 93.4959 93.6050 93.6974 93.9044 93.9809 94.4213 94.5678 94.6846 94.8877 95.0375 95.1482 95.2335 95.4673 95.6641 95.6826 95.9617 96.2564 96.3816 96.4748 96.6991 96.9456 97.2542 97.4636 97.5348 97.7647 97.8446 97.9533 98.2201 98.5204 98.6022 98.8892 99.1730 99.2539 99.4737 99.7889 100.1640 100.5409 100.7169 100.8715 101.0897 101.1025 101.2919 101.5306 101.7760 102.1140 102.3098 102.6503 102.8298 103.1517 103.3091 103.6051 103.8104 103.9661 104.1900 104.4206 104.5121 104.8465 105.1789 105.2893 105.6688 105.9597 106.2002 106.6087 106.8251 107.3263 107.4653 107.8498 108.4094 108.6881 108.9012 109.0958 109.1287 109.5814 109.8821 110.0321 110.1812 110.2764 110.6923 111.0636 111.2956 111.3985 111.7095 111.7836 111.8371 112.2402 112.6225 112.6841 112.8568 113.0749 113.1493 113.4612 113.6190 113.6716 114.0915 114.3079 114.6717 114.8777 115.2027 115.3212 115.4774 115.5884 115.6366 116.0284 116.1868 116.2857 116.5934 116.7290 116.9405 117.3228 117.3850 117.6273 117.7369 117.9529 118.2842 118.4798 118.5991 118.7067 119.0803 119.1767 119.4056 119.6285 120.2450 120.5450 120.7947 120.9230 121.1707 121.2807 121.5793 121.6713 122.1679 122.5922 122.9204 123.1462 123.3724 123.8321 124.0714 124.2638 125.1549 125.5995 125.6490 126.0191 126.3204 126.3501 126.7529 127.3270 128.0201 128.2663 128.7284 129.2290 129.3927 129.8530 130.3896 130.6471 131.0486 131.7506 132.1252 132.2612 132.9286 133.1286 133.1935 133.8463 133.9503 134.2288 134.5444 134.7315 135.5719 135.9037 136.0602 136.7421 137.2795 137.6154 137.8277 138.1017 138.3490 138.8660 139.3458 139.7710 140.1204 140.4581 141.2476 141.8042 142.1017 142.6679 142.8089 143.3537 143.8467 144.0464 144.1128 144.6515 144.8291 145.1769 145.7529 145.9556 146.3780 147.5201 148.1150 148.2456 148.6279 149.0733 149.7537 149.9018 150.3004 150.5274 150.9269 151.6006 151.7494 151.8968 152.1770 152.4491 152.9732 153.1907 153.7405 153.9230 154.3056 154.4255 154.7074 155.3232 155.9639 156.0576 157.0443 157.6892 158.1709 158.7880 159.6695 159.8812 160.0056 160.8316 161.5850 163.5297 164.2767 165.9894 168.8730 172.3945 172.8105 175.9502 177.2845 179.8312 181.5964 186.6894 187.4313 187.9665 188.9361 189.0098 189.1814 189.2287 189.4353 189.4958 189.5099 189.7335 191.2987 191.3483 192.9193 193.0962 193.1664 193.7047 193.7662 194.1110 195.9288 196.1531 197.5102 198.0279 198.1051 198.6395 200.7997 201.4357 202.0145 202.9682 205.4921 205.5893 206.7262 206.8568 207.1928 208.3811 213.3932 219.2205 221.3557 222.1969 222.9705 223.2236 223.4488 224.0006 225.9541 226.3497 228.1999 228.7478 229.0939 229.5166 229.9546 230.9860 233.1287 234.6389 235.5067 239.1333 239.5372 239.8266 241.8118 242.7419 243.5715 244.5016 246.8171 247.2954 248.0088 248.5087 250.4525 254.5733 294.6455 295.8322 296.0648 299.4916 308.9052 313.5928 607.9300 609.4931 625.3002 627.6266 628.3945 630.4557 631.0406 633.4001 634.6292 639.4971 641.4321 643.7125 647.5839 650.4782 650.7901 704.3306 710.3846 1198.8672 1209.4988 1558.5895 1562.1244 1565.6136 1567.7635 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.058625 -0.058364 -0.204350 -0.197727 -0.204189 -0.204386 -0.271517 -0.483626 0.139427 -0.133023 -0.007020 -0.271601 -0.283495 -0.247419 0.410906 0.094547 0.057238 -0.096673 0.250104 0.155248 0.210837 0.196855 -0.166888 0.112167 0.113575 0.095264 0.102603 0.094225 0.102110 0.093999 0.100360 0.142408 0.126435 0.134825 0.155769 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O O C C C C C C C C C C C C C C C H H H H H H H H H H H H 17.0586 17.0584 9.2044 9.1977 9.2042 9.2044 8.2715 8.4836 5.8606 6.1330 6.0070 6.2716 6.2835 6.2474 5.5891 5.9055 5.9428 6.0967 5.7499 5.8448 5.7892 5.8031 6.1669 0.8878 0.8864 0.9047 0.8974 0.9058 0.8979 0.9060 0.8996 0.8576 0.8736 0.8652 0.8442 17.0000 17.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0586 -0.0584 -0.2044 -0.1977 -0.2042 -0.2044 -0.2715 -0.4836 0.1394 -0.1330 -0.0070 -0.2716 -0.2835 -0.2474 0.4109 0.0945 0.0572 -0.0967 0.2501 0.1552 0.2108 0.1969 -0.1669 0.1122 0.1136 0.0953 0.1026 0.0942 0.1021 0.0940 0.1004 0.1424 0.1264 0.1348 0.1558 1.2829 1.2482 1.0941 1.0942 1.0835 1.0835 2.1091 2.0198 3.7186 3.8611 3.8257 3.8965 3.9179 3.9132 4.1193 4.1651 3.8450 3.5383 3.9059 3.9245 3.9424 3.9532 3.8708 1.0219 1.0222 1.0009 0.9992 1.0128 0.9994 0.9995 1.0021 1.0086 1.0151 0.9964 0.9974 1.2829 1.2482 1.0941 1.0942 1.0835 1.0835 2.1091 2.0198 3.7186 3.8611 3.8257 3.8965 3.9179 3.9132 4.1193 4.1651 3.8450 3.5383 3.9059 3.9245 3.9424 3.9532 3.8708 1.0219 1.0222 1.0009 0.9992 1.0128 0.9994 0.9995 1.0021 1.0086 1.0151 0.9964 0.9974 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1809 1.1399 1.0459 1.0538 1.0215 1.0138 1.1698 0.8956 1.8647 0.8743 0.9398 0.9448 0.9315 0.9098 1.0119 1.0112 0.9661 1.0026 0.9898 0.9962 0.9840 0.9959 0.9877 0.9892 1.8745 0.9694 0.9215 1.0116 0.9668 1.3262 1.2761 1.4349 1.4546 1.3908 1.3889 0.9646 0 15 1 15 2 18 3 19 4 20 5 21 6 14 6 16 7 14 8 9 8 10 8 11 8 12 9 10 9 14 9 23 10 13 10 24 11 25 11 26 11 27 12 28 12 29 12 30 13 15 13 31 16 17 16 32 16 33 17 18 17 19 18 21 19 20 20 22 21 22 22 34 -0.019879057 -2049.171218388724 -21.67884 21.12950 -0.54934 -8.23790 6.59283 -1.64507 -30.46510 29.48842 -0.97668 1.99046 5.05936